2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile

C34H40N6O3 — CID 157070187

About 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile

2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile (PubChem CID 157070187) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile
• PubChem CID: 157070187
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile
• SMILES: CC(C)(C)CC(C)(C)C(C#N)C(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1
• InChI: InChI=1S/C34H40N6O3/c1-33(2,3)22-34(4,5)27(20-35)31(41)38-19-9-10-24(21-38)39-28-17-18-37-30(36)29(28)40(32(39)42)23-13-15-26(16-14-23)43-25-11-7-6-8-12-25/h6-8,11-18,24,27H,9-10,19,21-22H2,1-5H3,(H2,36,37)/t24-,27?/m1/s1
• InChIKey: CMZRKBIZOJVGFW-DXDQHDRFSA-N
• XLogP: 6.33
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile?

The IUPAC name of 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile (CID 157070187) is 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile.

What is the SMILES notation for 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile?

The canonical SMILES for 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile is CC(C)(C)CC(C)(C)C(C#N)C(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1.

What is the InChIKey of 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile?

The InChIKey is CMZRKBIZOJVGFW-DXDQHDRFSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-33(2,3)22-34(4,5)27(20-35)31(41)38-19-9-10-24(21-38)39-28-17-18-37-30(36)29(28)40(32(39)42)23-13-15-26(16-14-23)43-25-11-7-6-8-12-25/h6-8,11-18,24,27H,9-10,19,21-22H2,1-5H3,(H2,36,37)/t24-,27?/m1/s1.

What are the key properties of 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile?

2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile has a molecular weight of 580.73 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-3,3,5,5-tetramethylhexanenitrile is sourced from PubChem (CID 157070187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).